Carbon monoxide adsorption on transition element-doped single wall carbon nanotube

Abstract

The present work focuses on the carbon monoxide (CO) gas adsorption on transition element doped (8, 0) zig-zag single wall carbon nanotube (SWCNT) and pure SWCNT. Density functional theory studies show that Sc, Ti and V doped SWCNTs adsorb CO molecules effectively compared to pure SWCNT. The binding energy of Sc, Ti and V doped SWCNT is 1.31, 1.81 and 0.95 eV, respectively, which is much higher than pure SWCNT. The band structures and density of states of these transition elements show dramatic changes in their structures on doping CO molecules. The band gap of pure SWCNT is 0.7 eV while on doping transition elements and on absorbing CO molecules, it reduces up to 0.35 eV. This study shows that the transition element doped SWCNTs can be used as a good CO molecule absorber at room temperature.